(1R,5R)-N,N-dimethyl-6-[(1-methyl-1H-indol-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide

• ChemBase编号: 553847
• 分子式: C19H28N4O2S
• 平均质量: 376.51622
• 单一同位素质量: 376.19329716
• SMILES: S(=O)(=O)(N1C[C@@H]2N(Cc3n(c4c(c3)cccc4)C)C[C@H](C1)CC2)N(C)C
• Canonical SMILES: Cn1c(CN2C[C@H]3CC[C@@H]2CN(C3)S(=O)(=O)N(C)C)cc2c1cccc2
• InChI: InChI=1S/C19H28N4O2S/c1-20(2)26(24,25)23-12-15-8-9-17(14-23)22(11-15)13-18-10-16-6-4-5-7-19(16)21(18)3/h4-7,10,15,17H,8-9,11-14H2,1-3H3/t15-,17-/m1/s1
• InChIKey: XKAJWFAANLLRQW-NVXWUHKLSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-N,N-dimethyl-6-[(1-methyl-1H-indol-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• IUPAC传统名: (1R,5R)-N,N-dimethyl-6-[(1-methylindol-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• 别名: (1R*,5R*)-N,N-dimethyl-6-[(1-methyl-1H-indol-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.7966631
• LogD (pH = 7.4): 0.8768028
• Log P: 1.2875184
• 摩尔折射率: 104.7732 cm^3
• 极化性: 42.61005 Å^3
• 极化表面积: 48.79 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.06
• LOG S: -1.84
• 极化表面积: 48.79 Å^2
• 可自由旋转的化学键: 2